6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one

C20H17ClN4O — CID 1234300

IUPAC6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C20H17ClN4O/c1-13-18-14(2)25(17-10-8-16(21)9-11-17)23-19(18)20(26)24(22-13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyDHVYBFCSWZEAOQ-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.90
Rot. Bonds3

About 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one

6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one (PubChem CID 1234300) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
PubChem CID1234300
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C20H17ClN4O/c1-13-18-14(2)25(17-10-8-16(21)9-11-17)23-19(18)20(26)24(22-13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyDHVYBFCSWZEAOQ-UHFFFAOYSA-N
XLogP3.90
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Rimonabant
CID 104850
N-(piperidin-1-yl)-1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 2125
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide
CID 9868408
Rimonabant Hydrochloride
CID 104849
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 15603837
Xrp44X
CID 10339779
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-propan-2-yl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 21868807
1-(2,4-Dichloro-phenyl)-4-methyl-5-(4-pentyl-phenyl)-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide
CID 10141695
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-c]pyridin-7(6H)-one
CID 11407971
N-(4-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]-3-pyrazolecarboxamide
CID 2747052
N-(2-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2747053
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
CID 23652124

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one (CID 1234300) is 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one is Cc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is DHVYBFCSWZEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-13-18-14(2)25(17-10-8-16(21)9-11-17)23-19(18)20(26)24(22-13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 364.84 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 1234300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).